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Thermal disorder and correlation effects in anti-perovskite-type copper nitride
(Elsevier Ltd, 2017)
Reverse Monte Carlo simulations coupled with evolutionary algorithm were employed for the analysis of the temperature dependent (10–300 K) Cu K-edge extended X-ray absorption fine structure (EXAFS) spectra of polycrystalline ...
Changes in structure and conduction type upon addition of Ir to ZnO thin films
(Elsevier B.V., 2017)
Zn-Ir-O (Zn/Ir ≈ 1/1) thin films have been reported to be a potential p-type TCO material. It is, however, unknown whether it is possible to achieve p-type conductivity at low Ir content, and how the type and the magnitude ...
Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended X-ray absorption fine structure of tungsten
(IOP Publishing, 2018)
Atomistic simulations of the experimental W L3-edge extended x-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. ...
Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
(Elsevier Ltd, 2020)
Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the ...
Influence of Pressure and Temperature on X-Ray Induced Photoreduction of Nanocrystalline CuO
(Sciendo, 2018)
X-ray absorption spectroscopy at the Cu K-edge is used to study X-ray induced photoreduction of copper oxide to metallic copper. Although no photoreduction has been observed in microcrystalline copper oxide, we have found ...
Kinetic Monte Carlo modeling of Y2O3 nano-cluster formation in radiation resistant matrices
(Elsevier B.V., 2018)
As known, Y2O3 nano-clusters considerably increase radiation resistance of reactor construction materials. To model the nano-cluster formation kinetics, we propose the simplest possible mathematical model and perform kinetic ...
Investigation of precipitate in an austenitic ODS steel containing a carbon-rich process control agent
(Elsevier Ltd, 2018)
Austenitic oxide dispersion strengthened (ODS) steels are one of the candidates as a structural material for high-temperature applications in future power plants. To guarantee the necessary high production yield, the ...
Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy
(Elsevier Ltd., 2019)
Despite increasing attention for the recently found ferro- and antiferroelectric properties, the polymorphism in hafnia- and zirconia-based thin films is still not sufficiently understood. In the present work, we show that ...
High-temperature X-ray absorption spectroscopy study of thermochromic copper molybdate
(Acta Materialia Inc, 2019)
X-ray absorption spectroscopy at the Cu and Mo K-edges was used to study the effect of heating on the local atomic structure and dynamics in copper molybdate (α-CuMoO4) in the temperature range from 296 to 973 K. The reverse ...
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
(Elsevier Ltd, 2018)
The ferroelectric distortions in perovskites were a subject of numerous investigations for a long time. However, some controversial results still exist, coming from the analysis of diffraction (X-ray, neutron or electron) ...